ChemSpider 2D Image | 1-[(4-Methylphenyl)sulfonyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine | C20H24N2O2S

1-[(4-Methylphenyl)sulfonyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine

  • Molecular FormulaC20H24N2O2S
  • Average mass356.482 Da
  • Monoisotopic mass356.155853 Da
  • ChemSpider ID1152139

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-[(4-Methylphenyl)sulfonyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-[(4-Methylphenyl)sulfonyl]-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-[(4-Méthylphényl)sulfonyl]-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-[(4-methylphenyl)sulfonyl]-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(3-Phenyl-allyl)-4-(toluene-4-sulfonyl)-piperazine
1-(4-methylbenzenesulfonyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-(4-methylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
1-[(4-methylphenyl)sulfonyl]-4-(3-phenyl-2-propen-1-yl)piperazine
1-[(4-methylphenyl)sulfonyl]-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
1-[(4-methylphenyl)sulfonyl]-4-[(E)-3-phenyl-2-propenyl]piperazine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.8±3.0 kJ/mol
    Flash Point: 270.7±32.9 °C
    Index of Refraction: 1.606
    Molar Refractivity: 103.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.21
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 129.59
    ACD/KOC (pH 5.5): 885.03
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 302.66
    ACD/KOC (pH 7.4): 2067.06
    Polar Surface Area: 49 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 48.2±3.0 dyne/cm
    Molar Volume: 298.5±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.09E-010  (Modified Grain method)
    Subcooled liquid VP: 6.59E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  43.64
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4644 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.83E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.696E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -8.805  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.455
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5553
   Biowin2 (Non-Linear Model)     :   0.1301
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1037  (months      )
   Biowin4 (Primary Survey Model) :   2.9818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1771
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8523
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.79E-006 Pa (6.59E-008 mm Hg)
  Log Koa (Koawin est  ): 12.455
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.925 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 176.8797 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 184.4798 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.726 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.696 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.945 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.247E+005
      Log Koc:  5.512 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.114 (BCF = 130)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  3.83E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.886E+007  hours   (1.203E+006 days)
    Half-Life from Model Lake : 3.149E+008  hours   (1.312E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00314         1.07         1000       
   Water     9.48            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.19            1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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